[2,2-dimethylpropanoyloxy(phenyl)methyl] 7-amino-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H24N6O5S2 — CID 54194203

About [2,2-dimethylpropanoyloxy(phenyl)methyl] 7-amino-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

[2,2-dimethylpropanoyloxy(phenyl)methyl] 7-amino-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 54194203) has the molecular formula C21H24N6O5S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is [2,2-dimethylpropanoyloxy(phenyl)methyl] 7-amino-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

• Compound Name: [2,2-dimethylpropanoyloxy(phenyl)methyl] 7-amino-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• PubChem CID: 54194203
• Molecular Formula: C21H24N6O5S2
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.12
• IUPAC Name: [2,2-dimethylpropanoyloxy(phenyl)methyl] 7-amino-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
• SMILES: Cn1nnnc1SC1=C(C(=O)OC(OC(=O)C(C)(C)C)c2ccccc2)N2C(=O)C(N)C2SC1
• InChI: InChI=1S/C21H24N6O5S2/c1-21(2,3)19(30)32-18(11-8-6-5-7-9-11)31-17(29)14-12(34-20-23-24-25-26(20)4)10-33-16-13(22)15(28)27(14)16/h5-9,13,16,18H,10,22H2,1-4H3
• InChIKey: PKQHVJWGUFCUHE-UHFFFAOYSA-N
• XLogP: 1.59
• TPSA: 142.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	1.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethylpropanoyloxy(phenyl)methyl] 7-amino-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The IUPAC name of [2,2-dimethylpropanoyloxy(phenyl)methyl] 7-amino-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 54194203) is [2,2-dimethylpropanoyloxy(phenyl)methyl] 7-amino-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

What is the SMILES notation for [2,2-dimethylpropanoyloxy(phenyl)methyl] 7-amino-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The canonical SMILES for [2,2-dimethylpropanoyloxy(phenyl)methyl] 7-amino-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is Cn1nnnc1SC1=C(C(=O)OC(OC(=O)C(C)(C)C)c2ccccc2)N2C(=O)C(N)C2SC1.

What is the InChIKey of [2,2-dimethylpropanoyloxy(phenyl)methyl] 7-amino-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

The InChIKey is PKQHVJWGUFCUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O5S2/c1-21(2,3)19(30)32-18(11-8-6-5-7-9-11)31-17(29)14-12(34-20-23-24-25-26(20)4)10-33-16-13(22)15(28)27(14)16/h5-9,13,16,18H,10,22H2,1-4H3.

What are the key properties of [2,2-dimethylpropanoyloxy(phenyl)methyl] 7-amino-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?

[2,2-dimethylpropanoyloxy(phenyl)methyl] 7-amino-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 504.59 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-dimethylpropanoyloxy(phenyl)methyl] 7-amino-3-(1-methyltetrazol-5-yl)sulfanyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 54194203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).